Mrv1572004261620132D          

 60 59  0  0  1  0            999 V2000
    3.8526   10.4743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1447    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6671    8.6033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2381    7.7783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5401    8.9052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8526    9.6493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4302    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5671    9.2368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7157    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5671    8.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0012    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2816    7.9993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2868    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2816    7.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5723    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9961    6.7618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8578    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9961    5.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7105    5.5243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7105    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4250    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1395    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8539    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5684    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2829    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9974    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7118    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1434    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4263    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4289    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1408    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7144    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8552    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9999    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5697    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2855    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2842    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5710    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9987    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3651    7.4763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1901    7.4763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1421    5.5243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1421    4.6993    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.8565    4.2868    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.7131    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4276    4.2868    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.9526    8.1908    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   18.8565    3.4618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7131    5.5243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2526    6.7618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4276    7.5868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6026    6.7618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4276    5.9368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4276    6.7618    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    7.4250    5.9368    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9961    4.2868    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2855    3.4618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5710    5.5243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8565    5.1118    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5710    3.8743    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  7  2  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  2  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  1  0  0  0  0
 28 17  1  0  0  0  0
 29 27  1  0  0  0  0
 30 28  1  0  0  0  0
 31 29  1  0  0  0  0
 32 30  1  0  0  0  0
 33 31  1  0  0  0  0
 34 32  1  0  0  0  0
 35 33  1  0  0  0  0
 36 34  1  0  0  0  0
 37 35  1  0  0  0  0
 38 36  2  0  0  0  0
 39 37  1  0  0  0  0
 41 40  1  0  0  0  0
 43 42  1  0  0  0  0
 44 38  1  0  0  0  0
 44 43  1  0  0  0  0
 45 39  1  0  0  0  0
 43 46  1  6  0  0  0
 46 45  2  0  0  0  0
 47  3  1  0  0  0  0
 47  4  1  0  0  0  0
 47  5  1  0  0  0  0
 47 40  1  0  0  0  0
 44 48  1  1  0  0  0
 45 49  1  4  0  0  0
 52 41  1  0  0  0  0
 53 42  1  0  0  0  0
 54 50  1  0  0  0  0
 54 51  2  0  0  0  0
 54 52  1  0  0  0  0
 54 53  1  0  0  0  0
 55 19  1  0  0  0  0
 56 20  1  0  0  0  0
 57 36  1  0  0  0  0
 58 38  1  0  0  0  0
 43 59  1  6  0  0  0
 44 60  1  6  0  0  0
M  CHG  1  47   1
M  END
> <DATABASE_ID>
CHEM040421

> <DATABASE_NAME>
chemdb

> <SMILES>
[H]\C(CCCCCCCC)=C(\[H])CCCCCCCCCCCCCC(O)=N[C@@]([H])(COP(O)(=O)OCC[N+](C)(C)C)[C@]([H])(O)C(\[H])=C(/[H])CCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C45H89N2O6P/c1-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-45(49)46-43(42-53-54(50,51)52-41-40-47(3,4)5)44(48)38-36-34-32-30-28-17-15-13-11-9-7-2/h19-20,36,38,43-44,48H,6-18,21-35,37,39-42H2,1-5H3,(H-,46,49,50,51)/p+1/b20-19+,38-36+/t43-,44+/m0/s1

> <INCHI_KEY>
FOULCGVQZYQEQM-XFWVUYCISA-O

> <FORMULA>
C45H90N2O6P

> <MOLECULAR_WEIGHT>
786.196

> <EXACT_MASS>
785.653102044

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
144

> <JCHEM_AVERAGE_POLARIZABILITY>
99.80558059759882

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[hydroxy({[(2S,3R,4E)-3-hydroxy-2-{[(15E)-1-hydroxytetracos-15-en-1-ylidene]amino}hexadec-4-en-1-yl]oxy})phosphoryl]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
6.10

> <JCHEM_LOGP>
10.970734251971855

> <ALOGPS_LOGS>
-7.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
5.846185856672498

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.736521265375072

> <JCHEM_PKA_STRONGEST_BASIC>
2.922853096489068

> <JCHEM_POLAR_SURFACE_AREA>
108.58000000000001

> <JCHEM_REFRACTIVITY>
244.30790000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
41

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.29e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-{[hydroxy([(2S,3R,4E)-3-hydroxy-2-{[(15E)-1-hydroxytetracos-15-en-1-ylidene]amino}hexadec-4-en-1-yl]oxy)phosphoryl]oxy}ethyl)trimethylazanium

> <JCHEM_VEBER_RULE>
0

> <NAME>
SM(d16:1/24:1(15Z))

$$$$